CID 5274684

His-dnal-arg-trp-nh2

Structural Information

Molecular Formula
C36H43N11O4
SMILES
C1=CC=C2C(=C1)C=CC=C2C[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N)NC(=O)[C@H](CC5=CN=CN5)N
InChI
InChI=1S/C36H43N11O4/c37-27(17-24-19-41-20-44-24)33(49)47-31(15-22-9-5-8-21-7-1-2-10-25(21)22)35(51)45-29(13-6-14-42-36(39)40)34(50)46-30(32(38)48)16-23-18-43-28-12-4-3-11-26(23)28/h1-5,7-12,18-20,27,29-31,43H,6,13-17,37H2,(H2,38,48)(H,41,44)(H,45,51)(H,46,50)(H,47,49)(H4,39,40,42)/t27-,29-,30-,31+/m0/s1
InChIKey
JUQMZYLNOVZBHU-MUFAAYGBSA-N
Compound name
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

693.35 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.35728 250.3
[M+Na]+ 716.33922 254.9
[M-H]- 692.34272 250.6
[M+NH4]+ 711.38382 254.4
[M+K]+ 732.31316 256.9
[M+H-H2O]+ 676.34726 227.7
[M+HCOO]- 738.34820 254.9
[M+CH3COO]- 752.36385 257.9
[M+Na-2H]- 714.32467 273.4
[M]+ 693.34945 297.1
[M]- 693.35055 297.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.